6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C17H23N4O3+ — CID 7647807

IUPAC6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCCCC[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(OC)cc2)C1
InChIInChI=1S/C17H22N4O3/c1-3-4-9-20-10-14-15(18-11-20)21(17(23)19-16(14)22)12-5-7-13(24-2)8-6-12/h5-8,18H,3-4,9-11H2,1-2H3,(H,19,22,23)/p+1
InChIKeyIAGRAKYRRDKWMY-UHFFFAOYSA-O
MW331.40 g/mol
LogP0.10
Rot. Bonds5

About 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7647807) has the molecular formula C17H23N4O3+ and a molecular weight of 331.40 g/mol. Its IUPAC name is 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7647807
Molecular FormulaC17H23N4O3+
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCCCC[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(OC)cc2)C1
InChIInChI=1S/C17H22N4O3/c1-3-4-9-20-10-14-15(18-11-20)21(17(23)19-16(14)22)12-5-7-13(24-2)8-6-12/h5-8,18H,3-4,9-11H2,1-2H3,(H,19,22,23)/p+1
InChIKeyIAGRAKYRRDKWMY-UHFFFAOYSA-O
XLogP0.10
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7680471
6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692599
6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692733
1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7710458
5-fluoro-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 112598223
5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3769455
1-(4-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647863
(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone
CID 2062623
4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one
CID 18339606
1-(4-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 6457804
7-methoxy-3-(4-methoxyphenyl)-1H-quinazoline-2,4-dione
CID 117261702
1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
CID 7305692

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7647807) is 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is CCCC[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(OC)cc2)C1.
What is the InChIKey of 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is IAGRAKYRRDKWMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O3/c1-3-4-9-20-10-14-15(18-11-20)21(17(23)19-16(14)22)12-5-7-13(24-2)8-6-12/h5-8,18H,3-4,9-11H2,1-2H3,(H,19,22,23)/p+1.
What are the key properties of 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 331.40 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7647807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).